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PUBCHEM-ZINC06489042

 MMsINC code: MMs03763762
Type: Neutral
Formula: C28H20Cl2N2O6S
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C\1/SC=2N(C(C(C(OCC)=O)=C(N=2
)C)c2ccc(Cl)cc2)C/1=O
InChI:   InChI=1/C28H20Cl2N2O6S/c1-3-37-27(36)23-14(2)31-28-32(24(23)15-4-7-17(29)8-5-15)25(33)22(39-28)13-18-9-11-21(38-18)16-6-10-20(30)19(12-16)26(34)35/h4-13,24H,3H2,1-2H3,(H,34,35)/b22-13+/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=107.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.448 g/mol  logS: -9.90461  SlogP: 6.9114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176668  Sterimol/B1: 2.59292  Sterimol/B2: 4.06328  Sterimol/B3: 7.16236
  Sterimol/B4: 10.5966  Sterimol/L: 15.9864 
 
 Surface and Volume Properties
  Accessible surface: 785.17  Positive charged surface: 384.121  Negative charged surface: 401.049  Volume: 493
  Hydrophobic surface: 596.617  Hydrophilic surface: 188.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03763763
PUBCHEM-ZINC06489042